2-(2,3-dihydro-1-benzofuran-6-yl)acetic acid

• ChemBase ID: 120199
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: c12OCCc2ccc(c1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc2c(c1)OCC2
• InChI: InChI=1S/C10H10O3/c11-10(12)6-7-1-2-8-3-4-13-9(8)5-7/h1-2,5H,3-4,6H2,(H,11,12)
• InChIKey: HBAUAIPLAXNUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1-benzofuran-6-yl)acetic acid
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-6-ylacetic acid
• Synonyms: 2-(2,3-dihydrobenzofuran-6-yl)acetic acid

Database IDs

• CAS Number: 152148-70-4
• MDL Number: MFCD18374751
• PubChem SID: 162214552
• PubChem CID: 10559218

CALCULATED PROPERTIES

• Acid pKa: 4.0590515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0403351
• LogD (pH = 7.4): -1.631015
• Log P: 1.4932114
• Molar Refractivity: 47.1384 cm^3
• Polarizability: 18.090986 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds